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Tb6Th3Sc

Alexandria ALEX

Alex-ID: agm006019596 · Space group: R-3 (#148)

Basic Information

Formula
Tb6Th3Sc
Alex-ID
agm006019596
Elements
3
Sites
10
Space group
R-3 (#148)
Crystal system
trigonal
Volume
328.46
ų
Cell a
9.8043
Å
Cell b
9.8043
Å
Cell c
6.9000
Å
α angle
44.73
°
β angle
44.73
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6Th3Sc
Tb
6.00 · 60.0%
Th
3.00 · 30.0%
Sc
1.00 · 10.0%

Energy & Stability

Energy above hull
0.3211
eV/atom
Formation energy
0.3137
eV/atom
Corrected total energy
-53.2557
eV
Raw total energy
-53.2556
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.8512
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB3C6_299_spg146

Decomposition

Tb2Th Sc

Computed at

2023-09-21 15:12:46

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006019596).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm006019596
data_agm006019596
_cell_length_a     9.80430
_cell_length_b     9.80430
_cell_length_c     6.89996
_cell_angle_alpha  44.72756
_cell_angle_beta   44.72756
_cell_angle_gamma  60.00000
_cell_volume       328.45802
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Tb1 Tb 0.92792 0.60090 0.21004 1.00000
  Tb2 Tb 0.26114 0.92792 0.21004 1.00000
  Tb3 Tb 0.60090 0.26114 0.21004 1.00000
  Tb4 Tb 0.09898 0.43878 0.69032 1.00000
  Tb5 Tb 0.77192 0.09898 0.69032 1.00000
  Tb6 Tb 0.43878 0.77192 0.69032 1.00000
  Th1 Th 0.35007 0.35007 0.94980 1.00000
  Th2 Th 0.60497 0.60497 0.18510 1.00000
  Th3 Th 0.09520 0.09520 0.71439 1.00000
  Sc1 Sc 0.85012 0.85012 0.44965 1.00000
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